高等学校化学学报 ›› 1982, Vol. 3 ›› Issue (4): 509.

• 论文 • 上一篇    下一篇

分子轨道理论在染料化学中的应用(Ⅴ)——用P.P.P.自洽场—组态相互作用分子轨道方法计算蒽醌衍生物的吸收光谱

李宗石, 程侣柏   

  1. 大连工学院化工系
  • 收稿日期:1981-06-02 出版日期:1982-12-24 发布日期:1982-12-24

APPLICATION OF MOLECULAR ORBITAL METHOD TO DYE CHEMISTRY (V)——Computation of the Absorption Spectrum of Anthraquinone Derivatives by P.P.P.-SCF-CI Method

Li Zhongshi, Cheng Lubo   

  1. Dalian Institute of Technology, Dalian
  • Received:1981-06-02 Online:1982-12-24 Published:1982-12-24

摘要: 为了探讨蒽醌系染料颜色和结构的关系,本文设计了羟基蒽醌衍生物的计算模型,用自洽场P.P.P.——组态相互作用(CI)分子轨道方法对九个羟基蒽醌衍生物的键级分布、电荷密度分布和跃迁能进行了计算,均取得良好的计算结果,并对结果进行了讨论。

Abstract: In order to study the relationships between color and constitution of anthraquinone dyes, a calculated model of hydroxy derivative of anthraqui-none is designed. The bond orders, electron densities and transition energies of 9 dyes were computed by means of the Pariser-Parr-Pople-SCF-Configuration Interaction method. The good result agreement with the experiment values is observed and well discussed.

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